The CP2K project : input section GEO_OPT

Section GEO_OPT

Index of all sections. This section is located at __ROOT__%MOTION%GEO_OPT.

This section sets the environment of the geometry optimizer. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

TYPE
TYPE (MINIMIZATION|TRANSITION_STATE)
Specify which kind of geometry optimization to perform
This optional keyword expects a keyword. Default value: MINIMIZATION
valid keywords:
  • MINIMIZATION: Performs a geometry minimization.
  • TRANSITION_STATE: Performs a transition state optimization.
OPTIMIZER
OPTIMIZER {BFGS|LBFGS|CG}
Specify which method to use to perform a geometry optimization.
This optional keyword expects a keyword. Default value: BFGS
valid keywords:
  • BFGS: Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix
  • LBFGS: Limit memory variant of the above, can also be applied to large systems, not as well fine-tuned
  • CG: conjugate gradients, robust minimizer (depending on the line search) also OK for large systems
variants: MINIMIZER
This keyword cites following reference: [BYRD1995]
MAX_ITER
MAX_ITER {integer}
Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.
This optional keyword expects an integer. Default value: 200
MAX_DR
MAX_DR {real}
Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.
This optional keyword expects a real. Default unit: [bohr], default value: 3.0000000000000001E-03 bohr
MAX_FORCE
MAX_FORCE {real}
Convergence criterium for the maximum force component of the current configuration.
This optional keyword expects a real. Default unit: [bohr^-1hartree], default value: 4.4999999999999999E-04 bohr^-1hartree
RMS_DR
RMS_DR {real}
Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.
This optional keyword expects a real. Default unit: [bohr], default value: 1.5000000000000000E-03 bohr
RMS_FORCE
RMS_FORCE {real}
Convergence criterium for the root mean square (RMS) force of the current configuration.
This optional keyword expects a real. Default unit: [bohr^-1hartree], default value: 2.9999999999999997E-04 bohr^-1hartree
STEP_START_VAL
step_start_val
The starting step value for the GEO_OPT module.
This optional keyword expects an integer. Default value: 0


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